NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636839 |
6fvc   |
34240 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fvc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 36.7
_Stereo_assign_list.Model_count 3
_Stereo_assign_list.Total_e_low_states 87.747
_Stereo_assign_list.Total_e_high_states 357.728
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 3 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 MET QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 5 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 65 no 100.0 0.0 0.000 0.040 0.040 6 4 no 0.344 0 0
1 7 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QD 38 no 100.0 0.0 0.000 0.130 0.130 12 4 no 0.391 0 0
1 7 PRO QG 74 no 100.0 86.1 1.582 1.839 0.256 3 0 no 0.650 0 1
1 8 ARG QB 71 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.183 0 0
1 8 ARG QG 60 no 100.0 0.0 0.000 0.066 0.066 6 0 no 0.337 0 0
1 11 PHE QB 11 no 100.0 89.4 6.544 7.321 0.777 24 7 no 0.623 0 3
1 12 SER QB 86 no 100.0 0.0 0.000 0.268 0.268 2 0 no 0.823 0 1
1 13 SER QB 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.055 0 0
1 14 GLU QB 42 no 100.0 87.5 1.790 2.045 0.255 11 0 no 0.727 0 1
1 14 GLU QG 70 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.211 0 0
1 15 GLN QB 19 no 100.0 0.0 0.000 0.044 0.044 20 12 no 0.294 0 0
1 15 GLN QE 8 no 100.0 81.5 16.891 20.725 3.834 28 12 yes 1.563 5 9
1 15 GLN QG 41 no 100.0 0.0 0.000 0.021 0.021 12 6 no 0.247 0 0
1 16 LEU QB 25 no 100.0 68.0 5.072 7.464 2.392 18 7 yes 1.725 2 5
1 16 LEU QD 5 no 33.3 0.0 0.000 1.021 1.021 34 8 no 1.000 0 2
1 18 ARG QD 84 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.271 0 0
1 18 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 19 LEU QD 1 no 100.0 96.3 102.366 106.248 3.883 76 13 yes 1.054 3 13
1 20 LYS QB 49 no 100.0 93.4 3.934 4.214 0.280 9 2 no 0.575 0 1
1 21 ARG QB 51 no 0.0 0.0 0.000 0.221 0.221 8 0 no 0.552 0 1
1 22 GLU QB 21 no 100.0 84.7 3.109 3.672 0.563 19 2 no 0.473 0 0
1 23 PHE QB 10 no 100.0 95.4 6.887 7.216 0.330 25 0 no 0.489 0 0
1 24 ASN QB 46 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.121 0 0
1 24 ASN QD 47 no 100.0 0.0 0.000 0.072 0.072 10 6 no 0.268 0 0
1 25 GLU QG 59 no 100.0 0.0 0.000 0.099 0.099 6 0 no 0.478 0 0
1 26 ASN QB 68 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.263 0 0
1 26 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QB 7 no 100.0 85.9 3.807 4.430 0.623 30 8 yes 0.912 0 2
1 27 ARG QD 55 no 100.0 0.0 0.000 0.826 0.826 8 4 yes 0.985 0 4
1 27 ARG QG 67 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.218 0 0
1 28 TYR QB 66 no 100.0 100.0 2.197 2.197 0.000 4 0 no 0.000 0 0
1 29 LEU QB 20 no 66.7 6.0 0.216 3.609 3.393 19 2 yes 2.022 3 3
1 29 LEU QD 2 no 66.7 0.0 0.000 1.509 1.509 46 10 yes 1.008 1 6
1 31 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QG 81 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.074 0 0
1 32 ARG QB 58 no 100.0 0.0 0.000 0.956 0.956 6 0 yes 1.259 2 2
1 32 ARG QG 80 no 100.0 0.0 0.000 0.030 0.030 2 0 no 0.217 0 0
1 33 ARG QD 40 no 100.0 0.0 0.000 2.978 2.978 12 6 yes 0.733 0 3
1 33 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 ARG QB 24 no 100.0 96.6 15.009 15.534 0.525 18 2 no 0.584 0 1
1 34 ARG QD 4 no 100.0 79.7 10.405 13.053 2.648 37 11 yes 1.152 2 10
1 35 GLN QB 57 no 100.0 97.3 6.951 7.146 0.196 7 2 no 0.688 0 1
1 35 GLN QE 33 no 100.0 54.0 0.584 1.083 0.499 13 7 no 0.705 0 1
1 35 GLN QG 48 no 100.0 98.4 1.904 1.935 0.031 9 1 no 0.150 0 0
1 36 GLN QB 18 no 100.0 76.8 3.367 4.385 1.018 20 8 yes 1.335 1 3
1 36 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 LEU QB 12 no 100.0 84.0 5.910 7.032 1.122 21 6 yes 1.178 1 4
1 37 LEU QD 31 no 0.0 0.0 0.000 2.075 2.075 14 8 yes 1.447 2 5
1 38 SER QB 34 no 0.0 0.0 0.000 1.647 1.647 12 0 yes 1.087 1 7
1 40 GLU QB 53 no 100.0 0.0 0.000 0.879 0.879 8 4 yes 0.603 0 3
1 41 LEU QB 17 no 100.0 96.7 3.343 3.458 0.115 20 7 no 0.325 0 0
1 41 LEU QD 3 no 100.0 0.0 0.000 2.965 2.965 46 22 yes 1.353 2 10
1 42 GLY QA 56 no 100.0 87.5 3.078 3.517 0.440 7 1 yes 0.636 0 3
1 43 LEU QD 9 no 33.3 0.0 0.000 3.923 3.923 26 10 yes 1.148 5 14
1 44 ASN QB 45 no 100.0 0.0 0.000 0.423 0.423 10 4 no 0.334 0 0
1 44 ASN QD 13 yes 100.0 26.8 2.247 8.389 6.143 21 7 yes 1.684 9 14
1 45 GLU QB 52 no 100.0 93.0 0.763 0.820 0.057 8 1 no 0.263 0 0
1 45 GLU QG 29 no 100.0 55.9 2.487 4.449 1.962 14 3 yes 1.587 2 4
1 47 GLN QB 16 no 100.0 87.6 4.280 4.885 0.605 20 3 yes 0.665 0 4
1 47 GLN QE 23 no 100.0 74.9 8.906 11.886 2.979 19 8 yes 1.250 2 5
1 47 GLN QG 14 no 100.0 85.2 3.348 3.932 0.583 21 8 yes 0.676 0 2
1 49 LYS QB 28 no 100.0 95.9 5.552 5.787 0.235 16 3 no 0.478 0 0
1 49 LYS QD 62 no 0.0 0.0 0.000 0.880 0.880 6 2 yes 0.685 0 2
1 50 ILE QG 50 no 100.0 98.9 0.970 0.981 0.010 8 0 no 0.165 0 0
1 51 TRP QB 6 no 100.0 76.4 14.318 18.751 4.432 33 4 yes 3.392 1 3
1 52 PHE QB 22 no 100.0 86.0 3.886 4.518 0.632 19 4 no 0.264 0 0
1 53 GLN QB 26 no 100.0 97.2 1.766 1.817 0.051 17 4 no 0.271 0 0
1 53 GLN QE 37 no 66.7 0.0 0.000 1.726 1.726 12 4 yes 1.290 2 5
1 53 GLN QG 43 no 100.0 80.2 6.451 8.041 1.590 10 0 yes 1.139 2 5
1 54 ASN QB 44 no 100.0 0.0 0.000 0.036 0.036 10 4 no 0.280 0 0
1 54 ASN QD 30 no 0.0 0.0 0.000 18.390 18.390 14 4 yes 3.682 11 14
1 55 GLU QB 15 no 100.0 41.4 0.385 0.929 0.545 20 1 yes 0.625 0 3
1 55 GLU QG 27 no 33.3 0.0 0.000 1.264 1.264 16 0 yes 1.055 1 5
1 56 ARG QB 32 no 100.0 100.0 1.486 1.486 0.000 13 2 no 0.000 0 0
1 56 ARG QD 36 no 100.0 0.0 0.000 0.597 0.597 12 4 no 0.299 0 0
1 56 ARG QG 61 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.132 0 0
1 56 ARG QH1 64 no 100.0 99.3 5.786 5.825 0.039 6 4 no 0.334 0 0
1 58 LYS QB 35 no 100.0 96.8 2.400 2.481 0.080 12 2 no 0.342 0 0
1 58 LYS QE 39 no 100.0 0.0 0.000 0.510 0.510 12 6 yes 0.710 0 3
1 58 LYS QG 63 no 100.0 0.0 0.000 0.440 0.440 6 4 yes 1.030 1 1
1 59 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QB 76 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.225 0 0
1 61 LYS QG 75 no 100.0 0.0 0.000 0.419 0.419 2 0 yes 0.759 0 2
stop_
save_
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